National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
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III.G.1.a.

Compare Calculated Bonds for N-O

B3LYP/6-311+G(3df,2p)

Histogram of Bond lengths (in Å) vs number of species


Values greater than 1.60 are in the 1.60 bin. Values less than 1.10 are in the 1.10 bin.

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1.10 1.15 1.20 1.25 1.30 1.35 1.40 1.45 1.50 1.55 1.60
bond lengths (Å)

Summary: (Å)

Average bond length Standard deviation
1.255 0.107

  Species Name Bond Length (Å)
Lowest value FNO Nitrosyl fluoride 1.125
Highest value FNO3 Fluorine nitrate 1.515

Calculated Bond lengths
Click on entry for all calculated results.

Species Name Bond Length (Å) Atom1 index Atom2 index
NO Nitric oxide 1.145 1 2
HNO Nitrosyl hydride 1.197 2 3
NH2OH hydroxylamine 1.441 1 2
N2O Nitrous oxide 1.182 2 3
NO2 Nitrogen dioxide 1.190 1 2
    1.190 1 3
FNO Nitrosyl fluoride 1.125 2 3
ClNO Nitrosyl chloride 1.128 2 3
HNO2 Nitrous acid 1.163 3 4
    1.428 2 3
ClNO2 Nitryl chloride 1.185 2 3
    1.185 2 4
HNO3 Nitric acid 1.410 1 2
    1.207 1 3
    1.191 1 4
CH3NO2 Methane, nitro- 1.218 2 6
    1.218 2 7
CH3ONO Methyl nitrite 1.177 6 7
    1.396 2 6
CH3CHNOH Acetaldoxime 1.406 3 4
FNO3 Fluorine nitrate 1.515 1 2
    1.178 1 3
    1.185 1 4
F3NO Nitrogen trifluoride oxide 1.152 1 2
C3H3NO Isoxazole 1.394 5 8
CH3NO3 Methyl nitrate 1.205 1 2
    1.196 1 3
    1.414 1 4
N2O4 Dinitrogen tetroxide 1.184 1 3
    1.184 1 4
    1.184 2 5
    1.184 2 6
C4H5NO Isoxazole, 5-methyl- 1.397 6 7
C4H5NO 3-Methylisoxazole 1.396 6 7
C2H6N2O2 Dimethylnitroamine 1.224 1 11
    1.224 2 11
C2H6N2O2 (E)-Azodioxymethane 1.264 1 3
    1.264 2 4
CH3CH(CH3)ONO Iso-propyl nitrite 1.408 11 13
    1.170 12 13
C4H11NO Diethylhydroxylamine 1.426 1 2
C6H5NO2 Nitrobenzene 1.221 7 8
    1.221 7 9